相关论文: InterPhon: Ab initio Interface Phonon Calculations…

Interpolation is a fundamental technique in scientific computing and is at the heart of many scientific visualization techniques. There is usually a trade-off between the approximation capabilities of an interpolation scheme and its…

A quantum Langevin model, similar to models used recently for optomechanics, was used to predict intermodulation phonon sidebands (IPS). Ab initio calculations of anharmonic phonons in rocksalt NaBr showed these spectral features as…

We present an analysis of the vibrational dynamics of metal vicinal surfaces using the embedded atom method to describe the interaction potential and both a real space Green's function method and a slab method to calculate the phonons. We…

The most salient feature of electronic topological states of matter is the existence of exotic electronic modes localized at the surface or interface of a sample. In this work, in an electronic topological system, we demonstrate the…

Fractal Interpolation has been proposed in the literature as an efficient way to construct closure models for the numerical solution of coarse-grained Navier-Stokes equations. It is based on synthetically generating a scale-invariant…

Poisson Surface Reconstruction is a widely-used algorithm for reconstructing a surface from an oriented point cloud. To facilitate applications where only partial surface information is available, or scanning is performed sequentially, a…

We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that generalizes regular grids. Second, we introduce…

The calculation of material phonon thermal conductivity from density functional theory calculations requires computationally expensive evaluation of anharmonic interatomic force constants and has remained a computational bottleneck in the…

Given the widespread availability of grids of models for stellar atmospheres, it is necessary to recover intermediate atmospheric models by means of accurate techniques that go beyond simple linear interpolation and capture the intricacies…

Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…

The ability to assemble layers of two-dimensional (2D) materials to form permutations of van der Waals heterostructures provides significant opportunities in materials design and synthesis. Interlayer interactions provide a path to new…

Simphony is an open-source software package designed for the topological analysis of lattice vibrations based on Wannier tight-binding models. Its primary function is to classify the topology of novel materials by computing bulk and slab…

We develop an ab initio formalism for dipolar electron-phonon interactions (EPI) in two-dimensional (2D) materials. Unlike purely longitudinal Fr\"ohlich model, we show that the out-of-plane dipoles also contribute to the long-wavelength…

Detailed understanding of vibrational heat transfer mechanisms between solids is essential for the efficient thermal engineering and control of nanomaterials. We investigate the frequency dependence of anharmonic scattering and interfacial…

We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…

Mechanical stresses and strains developing locally within the microstructure of active ion-battery-electrode materials during charge-discharge cycles can compromise their long-term stability. In this context, crystalline compounds…

Lattice vibrations are highly sensitive to crystal symmetries and their changes across phase transitions. The latter can modify irreducible (co)representations and corresponding infrared and Raman selection rules of phonons. This concept is…

As 3D scanning devices and depth sensors mature, point clouds have attracted increasing attention as a format for 3D object representation, with applications in various fields such as tele-presence, navigation and heritage reconstruction.…

Local Fourier analysis is a commonly used tool to assess the quality and aid in the construction of geometric multigrid methods for translationally invariant operators. In this paper we automate the process of local Fourier analysis and…

Phonons are quantized vibrations of a crystal lattice that play a crucial role in understanding many properties of solids. Density functional theory (DFT) provides a state-of-the-art computational approach to lattice vibrations from…